(3S)-3-azanyl-4-[[4-[[(2R)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-1-(4-chlorophenyl)piperidin-4-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-azanyl-4-[[4-[[(2R)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-1-(4-chlorophenyl)piperidin-4-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-amino-4-[[4-[[(1R)-2-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-carbamoyl-pentyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-1-(4-chlorophenyl)-4-piperidyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-amino-4-[[1-(4-chlorophenyl)-4-[[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]-4-piperidinyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-amino-4-[[1-(4-chlorophenyl)-4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-amino-4-[[4-[[(1R)-2-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-carbamoyl-pentyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-benzyl-2-keto-ethyl]carbamoyl]-1-(4-chlorophenyl)-4-piperidyl]amino]-4-keto-butyric acid Formula: C48H64ClN13O8 MolecularWeight: 986.55706

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1(C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC(=O)O)N)C5=CC=C(C=C5)Cl

Isomeric SMILES

C1CN(CCC1(C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC(=O)O)N)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C48H64ClN13O8/c49-31-15-17-32(18-16-31)62-23-19-48(20-24-62,61-42(66)34(51)27-40(63)64)46(70)60-38(25-29-9-2-1-3-10-29)44(68)58-37(14-8-22-55-47(53)54)43(67)59-39(26-30-28-56-35-12-5-4-11-33(30)35)45(69)57-36(41(52)65)13-6-7-21-50/h1-5,9-12,15-18,28,34,36-39,56H,6-8,13-14,19-27,50-51H2,(H2,52,65)(H,57,69)(H,58,68)(H,59,67)(H,60,70)(H,61,66)(H,63,64)(H4,53,54,55)/t34-,36-,37-,38+,39-/m0/s1